1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate

C18H17BF4N4O2 — CID 10645110

IUPAC1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate
SMILESCC(=O)Cc1nn(-c2ccccc2)n[n+]1CC(=O)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C18H17N4O2.BF4/c1-14(23)12-18-19-22(16-10-6-3-7-11-16)20-21(18)13-17(24)15-8-4-2-5-9-15;2-1(3,4)5/h2-11H,12-13H2,1H3;/q+1;-1
InChIKeyHJXCHWJUGXSPGH-UHFFFAOYSA-N
MW408.16 g/mol
LogP2.87
Rot. Bonds6

About 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate

1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate (PubChem CID 10645110) has the molecular formula C18H17BF4N4O2 and a molecular weight of 408.16 g/mol. Its IUPAC name is 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate.

Molecular Properties

Compound Name1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate
PubChem CID10645110
Molecular FormulaC18H17BF4N4O2
Molecular Weight408.16 g/mol
Exact Mass408.14
IUPAC Name1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate
SMILESCC(=O)Cc1nn(-c2ccccc2)n[n+]1CC(=O)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C18H17N4O2.BF4/c1-14(23)12-18-19-22(16-10-6-3-7-11-16)20-21(18)13-17(24)15-8-4-2-5-9-15;2-1(3,4)5/h2-11H,12-13H2,1H3;/q+1;-1
InChIKeyHJXCHWJUGXSPGH-UHFFFAOYSA-N
XLogP2.87
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
CID 137183917
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
erbium;1-phenylbutane-1,3-dione
CID 175058632
5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
CID 11013369
2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone
CID 177449855
benzoic acid tritetrafluoroborate
CID 173117311
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone
CID 1473558
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-phenylheptane-1,6-dione
CID 11333176
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate?
The IUPAC name of 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate (CID 10645110) is 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate.
What is the SMILES notation for 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate?
The canonical SMILES for 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate is CC(=O)Cc1nn(-c2ccccc2)n[n+]1CC(=O)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate?
The InChIKey is HJXCHWJUGXSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4O2.BF4/c1-14(23)12-18-19-22(16-10-6-3-7-11-16)20-21(18)13-17(24)15-8-4-2-5-9-15;2-1(3,4)5/h2-11H,12-13H2,1H3;/q+1;-1.
What are the key properties of 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate?
1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate has a molecular weight of 408.16 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate is sourced from PubChem (CID 10645110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).